用于太阳能电池应用的基于GeH的III-VI族Janus范德华异质结构的计算挖掘

Computational mining of GeH-based Janus III-VI van der Waals heterostructures for solar cell applications.

作者信息

Li Ruifeng, Shi Zhichao, Xiong Rui, Cui Zhou, Zhang Yinggan, Xu Chao, Zheng Jingying, Wu Bo, Sa Baisheng, Wen Cuilian

机构信息

Multiscale Computational Materials Facility, and Key Laboratory of Eco-materials Advanced Technology, College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, P. R. China.

College of Materials, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen, 361005, P. R. China.

出版信息

Phys Chem Chem Phys. 2023 Mar 1;25(9):6674-6683. doi: 10.1039/d2cp05669k.

DOI:10.1039/d2cp05669k

PMID:36804667

Abstract

The asymmetrical group III-VI monolayer Janus MXY (M = Al, Ga, In; X ≠ Y = S, Se, Te) have attracted widespread attention due to their significant optical absorption properties, which are the potential building blocks for van der Waals (vdW) heterostructure solar cells. In this study, we unraveled an InSTe/GeH vdW heterostructure as a candidate for solar cells by screening the Janus MXY and GeH monolayers on lattice mismatches and electronic band structures based on first-principles calculations. The results highlight that the InSTe/GeH vdW heterostructure exhibits a type-II band gap of 1.25 eV. The optical absorption curve of the InSTe/GeH vdW heterostructure indicates that it possesses significant optical absorption properties in the visible and ultraviolet light areas. In addition, we demonstrate that the InSTe/GeH vdW heterostructure shows high and directionally anisotropic carrier mobility and good stability. Furthermore, strain engineering improves the theoretical power conversion efficiency of the InSTe/GeH vdW heterostructure up to 19.71%. Our present study will provide an idea for designing Janus MXY and GeH monolayer-based vdW heterostructures for solar cell applications.

摘要

不对称的III-VI族单层Janus MXY（M = Al、Ga、In；X ≠ Y = S、Se、Te）因其显著的光吸收特性而受到广泛关注，这些特性使其成为范德华（vdW）异质结构太阳能电池的潜在构建单元。在本研究中，我们基于第一性原理计算，通过筛选Janus MXY和GeH单层的晶格失配和电子能带结构，揭示了InSTe/GeH vdW异质结构作为太阳能电池候选材料的可能性。结果表明，InSTe/GeH vdW异质结构呈现出1.25 eV的II型带隙。InSTe/GeH vdW异质结构的光吸收曲线表明，它在可见光和紫外光区域具有显著的光吸收特性。此外，我们证明InSTe/GeH vdW异质结构表现出高且具有方向各向异性的载流子迁移率以及良好的稳定性。此外，应变工程将InSTe/GeH vdW异质结构的理论功率转换效率提高到了19.71%。我们目前的研究将为设计基于Janus MXY和GeH单层的vdW异质结构用于太阳能电池应用提供思路。